GENERAL INFO

Title: 000284137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -384.048410238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5571 -0.6953 -1.3842 1.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6458 -52.1173 -53.8959 -5.2927 -2.0930 1.8324

JOB |

Energies

Energy Value Units
SCF Done: -384.048387192 Eh
Zero-point correction 0.198380 Eh
Thermal correction to Energy 0.210056 Eh
Thermal correction to Enthalpy 0.211000 Eh
Thermal correction to Gibbs Free Energy 0.161279 Eh
Sum of electronic and zero-point Energies -383.850008 Eh
Sum of electronic and thermal Energies -383.838331 Eh
Sum of electronic and thermal Enthalpies -383.837387 Eh
Sum of electronic and thermal Free Energies -383.887108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 -0.8464 -1.2602 1.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4424 -52.7817 -54.3934 -5.9693 -1.3827 1.3794

Report data Creative Commons License
This HTML file Creative Commons License